N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C12H19N3O2S2 — CID 83200739

IUPACN-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H19N3O2S2/c1-2-13-9-6-19-5-8(9)12-14-11(15-17-12)10-7-18-4-3-16-10/h8-10,13H,2-7H2,1H3
InChIKeyDEDJJWBMAINKKG-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.68
Rot. Bonds4

About N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83200739) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83200739
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC NameN-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(C2CSCCO2)no1
InChIInChI=1S/C12H19N3O2S2/c1-2-13-9-6-19-5-8(9)12-14-11(15-17-12)10-7-18-4-3-16-10/h8-10,13H,2-7H2,1H3
InChIKeyDEDJJWBMAINKKG-UHFFFAOYSA-N
XLogP1.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83200739) is N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is CCNC1CSCC1c1nc(C2CSCCO2)no1.
What is the InChIKey of N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is DEDJJWBMAINKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-2-13-9-6-19-5-8(9)12-14-11(15-17-12)10-7-18-4-3-16-10/h8-10,13H,2-7H2,1H3.
What are the key properties of N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 301.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83200739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).